Harmonic model of corrugations of incommensurate two-dimensional layers

Thürmer, Konrad; Spataru, Catalin D.

doi:10.1103/physrevb.95.035432

Cited by 2 publications

(1 citation statement)

References 33 publications

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“…From information at a few selected stacking configurations obtained from small unit cell commensurate calculations we can build the energy landscape variations in the longer moiré pattern length scale for different interlayer separation distances. Here we revisit the calculations for G/G 40 , for BN/BN 41,50 and G/BN heterostructures 44,51,52 , to analyze the stacking and interlayer distance dependent total energies in a consistent manner.…”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation

et al. 2017

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Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moiré patterns arise due to small lattice constant mismatch or twist angles. Here, we study the stacking-dependent interlayer coupling energies between graphene (G) and hexagonal boron nitride (BN) homo-and hetero-structures using high-level random-phase approximation (RPA) ab initio calculations. Our results show that although total binding energies within LDA and RPA differ substantially between a factor of 200%-400%, the energy differences as a function of stacking configuration yield nearly constant values with variations smaller than 20% meaning that LDA estimates are quite reliable. We produce phenomenological fits to these energy differences, which allows us to calculate various properties of interest including interlayer spacing, sliding energetics, pressure gradients and elastic coefficients to high accuracy. The importance of long-range interactions (captured by RPA but not LDA) on various properties is also discussed. Parameterisations for all fits are provided.

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Section: Methodology and Computational Detailsmentioning

confidence: 99%

Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation

et al. 2017

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Ionicity and hydrogen affinity of water layers on metals

Bartelt

Thürmer

2022

PNAS Nexus

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The ability of metal surfaces to dissociate hydrogen molecules is key to many ways that metals react to their environment. Often the barrier to dissociation is linked to the formation of surface hydrogen adatoms. Here we show that hydrogen can be more strongly bound to water-covered surfaces in the form of hydronium ions than as adatoms. Density functional theory reveals that the hydronium binding is proportional to the surface electronic work function. For the case of Pt(111), a particularly high work function surface, the proton affinity of adsorbed water films can be 0.4 eV larger than that of the bare metal surface. This binding is large enough to make the water films susceptible to the formation of hydroxyl and hydronium ion pairs. We present evidence from scanning tunneling microscopy for the existence of hydronium ions in water films on Pt(111). This new insight into the stability of hydronium-containing water layers provides a basis for more realistic models of the chemical reactivity of water films on metals.

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Harmonic model of corrugations of incommensurate two-dimensional layers

Cited by 2 publications

References 33 publications

Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation

Moiré-pattern interlayer potentials in van der Waals materials in the random-phase approximation

Ionicity and hydrogen affinity of water layers on metals

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